PUBCHEM-ZINC05733454

MMsINC code: MMs03364321

• Type: Neutral
• Formula: C₁₇H₁₈N₆O₆S
• SMILES: S(Cc1ccc([N+](=O)[O-])cc1)c1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
• InChI: InChI=1/C17H18N6O6S/c18-14-11-15(22(7-19-11)16-13(26)12(25)10(5-24)29-16)21-17(20-14)30-6-8-1-3-9(4-2-8)23(27)28/h1-4,7,10,12-13,16,24-26H,5-6H2,(H2,18,20,21)/t10-,12+,13+,16-/m0/s1

Potential Energy
Epot(MMFF94)=115.927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.433 g/mol
• logS: -5.14395
• SlogP: 0.5824
• Reactive groups: 0

Topological Properties

• Globularity: 0.0491654
• Sterimol/B1: 3.0191
• Sterimol/B2: 3.87904
• Sterimol/B3: 4.98164
• Sterimol/B4: 6.63782
• Sterimol/L: 20.6776

Surface and Volume Properties

• Accessible surface: 676.436
• Positive charged surface: 424.185
• Negative charged surface: 252.251
• Volume: 358.75
• Hydrophobic surface: 306.576
• Hydrophilic surface: 369.86

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1